Structure

InChI Key UFIVBRCCIRTJTN-UHFFFAOYSA-N
Smile N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChI
InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H28N2O2
Molecular Weight 424.54
AlogP 5.0
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 64.33
Molecular species ZWITTERION
Aromatic Rings 3.0
Heavy Atoms 32.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 4534
ChEMBL CHEMBL1201321
DrugBank DB01501
DrugCentral 878
EPA CompTox DTXSID0022931
FDA SRS 3ZZ5BJ9F2Q
Guide to Pharmacology 7592
KEGG C07871
PubChem 34328
SureChEMBL SCHEMBL123801
ZINC ZINC000000601317